2-(4-nitrobenzoyl)oxyethanesulfonic acid

C9H9NO7S — CID 129061939

IUPAC2-(4-nitrobenzoyl)oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO7S/c11-9(17-5-6-18(14,15)16)7-1-3-8(4-2-7)10(12)13/h1-4H,5-6H2,(H,14,15,16)
InChIKeyLGOUTOUIJFNQDX-UHFFFAOYSA-N
MW275.24 g/mol
LogP0.64
Rot. Bonds5

About 2-(4-nitrobenzoyl)oxyethanesulfonic acid

2-(4-nitrobenzoyl)oxyethanesulfonic acid (PubChem CID 129061939) has the molecular formula C9H9NO7S and a molecular weight of 275.24 g/mol. Its IUPAC name is 2-(4-nitrobenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(4-nitrobenzoyl)oxyethanesulfonic acid
PubChem CID129061939
Molecular FormulaC9H9NO7S
Molecular Weight275.24 g/mol
Exact Mass275.01
IUPAC Name2-(4-nitrobenzoyl)oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO7S/c11-9(17-5-6-18(14,15)16)7-1-3-8(4-2-7)10(12)13/h1-4H,5-6H2,(H,14,15,16)
InChIKeyLGOUTOUIJFNQDX-UHFFFAOYSA-N
XLogP0.64
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl 4-nitrobenzoate
CID 71397538
3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid
CID 139970191
4-iodobutyl 4-nitrobenzoate
CID 11416781
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate
CID 11522870
acetyloxymethyl 4-nitrobenzoate
CID 141015778
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrobenzoyl)oxyethanesulfonic acid?
The IUPAC name of 2-(4-nitrobenzoyl)oxyethanesulfonic acid (CID 129061939) is 2-(4-nitrobenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(4-nitrobenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(4-nitrobenzoyl)oxyethanesulfonic acid is O=C(OCCS(=O)(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrobenzoyl)oxyethanesulfonic acid?
The InChIKey is LGOUTOUIJFNQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO7S/c11-9(17-5-6-18(14,15)16)7-1-3-8(4-2-7)10(12)13/h1-4H,5-6H2,(H,14,15,16).
What are the key properties of 2-(4-nitrobenzoyl)oxyethanesulfonic acid?
2-(4-nitrobenzoyl)oxyethanesulfonic acid has a molecular weight of 275.24 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrobenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 129061939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).